Information card for entry 7247291

Structure parameters

• Formula: C9 H14 Cl4 I N
• Calculated formula: C9 H14 Cl4 I N
• SMILES: [I](Cl)(Cl)(Cl)[Cl-].[N+](c1ccccc1)(C)(C)C
• Title of publication: Halogen bonding in chloroiodates(iii)
• Authors of publication: Korobeynikov, Nikita A.; Usoltsev, Andrey N.; Sokolov, Maxim N.; Novikov, Alexander S.; Sukhikh, Taisiya S.; Adonin, Sergey A.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 37
• Pages of publication: 5233 - 5237
• a: 8.4156 ± 0.0004 Å
• b: 16.0769 ± 0.0006 Å
• c: 10.9381 ± 0.0004 Å
• α: 90°
• β: 103.705 ± 0.004°
• γ: 90°
• Cell volume: 1437.75 ± 0.1 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No